2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile

C11H14N2S — CID 62766585

IUPAC2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile
SMILESCc1cccc(CSCC(N)C#N)c1
InChIInChI=1S/C11H14N2S/c1-9-3-2-4-10(5-9)7-14-8-11(13)6-12/h2-5,11H,7-8,13H2,1H3
InChIKeyPEJZKBKMIQUMHV-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.08
Rot. Bonds4

About 2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile

2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile (PubChem CID 62766585) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile.

Molecular Properties

Compound Name2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile
PubChem CID62766585
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile
SMILESCc1cccc(CSCC(N)C#N)c1
InChIInChI=1S/C11H14N2S/c1-9-3-2-4-10(5-9)7-14-8-11(13)6-12/h2-5,11H,7-8,13H2,1H3
InChIKeyPEJZKBKMIQUMHV-UHFFFAOYSA-N
XLogP2.08
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylphenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)ethanamine
CID 64633986
1-(2,5-dimethylphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanamine
CID 64633802
3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine
CID 64538465
3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79683070
methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate
CID 55113317
2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propan-1-ol
CID 64808400
1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol
CID 55112688
2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile
CID 116693299
trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide
CID 63703401
2-amino-4-(N,3-dimethylanilino)butanenitrile
CID 63027364
1-cyclopentyl-3-[(3-methylphenyl)methylsulfanyl]propan-2-ol
CID 103160784
ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035647

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile?
The IUPAC name of 2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile (CID 62766585) is 2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile.
What is the SMILES notation for 2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile?
The canonical SMILES for 2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile is Cc1cccc(CSCC(N)C#N)c1.
What is the InChIKey of 2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile?
The InChIKey is PEJZKBKMIQUMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-9-3-2-4-10(5-9)7-14-8-11(13)6-12/h2-5,11H,7-8,13H2,1H3.
What are the key properties of 2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile?
2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile has a molecular weight of 206.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile is sourced from PubChem (CID 62766585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).